Molecule

ID:2738

General Information
Structure
MolImage
Molecular Formula
C₇H₇O₃S
Molecular Mass
171.19368
Exact Mass
171.01159008
Charge
0
InChI
InChI=1S/C7H7O3S/c1-10-6-2-4-7(5-3-6)11(8)9/h2-5H,1H3
InChIKey
FQSZSWAWFMGVHV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)[S](=O)=O
Isomeric Smiles
COc1ccc(cc1)[S](=O)=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.8636844
LogD (pH = 7.4)
0.8636844
Log P
0.8636844
Molar Refractivity
42.5456
Polarizability
16.658499
Polar Surface Area
43.37
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.16
LOG S
-2.25
Solubility (Water)
9.59e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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